(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one

C17H26O2 — CID 98521291

IUPAC(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12
InChIInChI=1S/C17H26O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h10,12,15,18H,3-9,11H2,1-2H3/t12-,15-,16-,17-/m1/s1
InChIKeyUEQNSYSNOGQLKL-BASLNEPJSA-N
MW262.39 g/mol
LogP3.49
Rot. Bonds1

About (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one

(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one (PubChem CID 98521291) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
PubChem CID98521291
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12
InChIInChI=1S/C17H26O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h10,12,15,18H,3-9,11H2,1-2H3/t12-,15-,16-,17-/m1/s1
InChIKeyUEQNSYSNOGQLKL-BASLNEPJSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one with MolForge

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Launch Full Analysis

Related Compounds

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[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
CID 75059730
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201
(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114690
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114689
(4bR,8S)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 16757961
(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 163188379

Frequently Asked Questions

What is the IUPAC name of (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The IUPAC name of (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one (CID 98521291) is (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one.
What is the SMILES notation for (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The canonical SMILES for (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one is C[C@]1(CO)CCC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@H]12.
What is the InChIKey of (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The InChIKey is UEQNSYSNOGQLKL-BASLNEPJSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h10,12,15,18H,3-9,11H2,1-2H3/t12-,15-,16-,17-/m1/s1.
What are the key properties of (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one has a molecular weight of 262.39 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one is sourced from PubChem (CID 98521291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).